3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide

C27H31N7O2S — CID 161285183

IUPAC3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cccc(C3=CC(Nc4cc(N5CCN(C)CC5)nc(C)n4)=NC3)c2)c1
InChIInChI=1S/C27H31N7O2S/c1-19-6-4-9-24(14-19)37(35,36)32-23-8-5-7-21(15-23)22-16-25(28-18-22)31-26-17-27(30-20(2)29-26)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13,18H2,1-3H3,(H,28,29,30,31)
InChIKeyFGFHXQIGQQIRNF-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.55
Rot. Bonds6

About 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide

3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide (PubChem CID 161285183) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide
PubChem CID161285183
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Name3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2cccc(C3=CC(Nc4cc(N5CCN(C)CC5)nc(C)n4)=NC3)c2)c1
InChIInChI=1S/C27H31N7O2S/c1-19-6-4-9-24(14-19)37(35,36)32-23-8-5-7-21(15-23)22-16-25(28-18-22)31-26-17-27(30-20(2)29-26)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13,18H2,1-3H3,(H,28,29,30,31)
InChIKeyFGFHXQIGQQIRNF-UHFFFAOYSA-N
XLogP3.55
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 56666663
3-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 44826889
3-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)benzenesulfonamide
CID 110729389
3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362158
2-methoxy-5-methyl-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 30595924
2-methyl-N-(3-methylphenyl)-6-piperazin-1-ylpyrimidin-4-amine
CID 99987500
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
3-[(3-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-1-yl)benzamide
CID 9204806
3-methyl-N-[4-[6-(4-methylpiperazin-4-ium-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 7520797
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112870787
6-[(3-methylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide (CID 161285183) is 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cccc(C3=CC(Nc4cc(N5CCN(C)CC5)nc(C)n4)=NC3)c2)c1.
What is the InChIKey of 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is FGFHXQIGQQIRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-19-6-4-9-24(14-19)37(35,36)32-23-8-5-7-21(15-23)22-16-25(28-18-22)31-26-17-27(30-20(2)29-26)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13,18H2,1-3H3,(H,28,29,30,31).
What are the key properties of 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide?
3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 161285183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).